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HEAS Data Platform · Materials Science Database

Sc8Fe2Ni

Alexandria ALEX

Alex-ID: agm006019668 · Space group: Cm (#8)

Basic Information

Formula
Sc8Fe2Ni
Alex-ID
agm006019668
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
222.48
ų
Cell a
5.1888
Å
Cell b
6.9170
Å
Cell c
6.9170
Å
α angle
110.47
°
β angle
99.56
°
γ angle
99.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Fe2Ni
Sc
8.00 · 72.7%
Fe
2.00 · 18.2%
Ni
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-74.2230
eV
Raw total energy
-74.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
9.1652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Sc3Fe Sc3Ni ScFe2

Computed at

2023-09-30 01:08:59

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006019668).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006019668
data_agm006019668
_cell_length_a     5.18883
_cell_length_b     6.91701
_cell_length_c     6.91701
_cell_angle_alpha  110.47433
_cell_angle_beta   99.56482
_cell_angle_gamma  99.56481
_cell_volume       222.48188
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.58779 0.33881 0.07283 1.00000
  Sc2 Sc 0.58779 0.07283 0.33881 1.00000
  Sc3 Sc 0.18502 0.37008 0.37008 1.00000
  Sc4 Sc 0.99187 0.22335 0.78146 1.00000
  Sc5 Sc 0.99187 0.78146 0.22335 1.00000
  Sc6 Sc 0.80236 0.63270 0.63270 1.00000
  Sc7 Sc 0.39356 0.93492 0.67108 1.00000
  Sc8 Sc 0.39356 0.67108 0.93492 1.00000
  Fe1 Fe 0.49319 0.69222 0.31827 1.00000
  Fe2 Fe 0.49319 0.31827 0.69222 1.00000
  Ni1 Ni 0.07947 0.99822 0.99822 1.00000
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